methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

C15H20BrN5O3 — CID 95748793

IUPACmethyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)c(C)nn1C
InChIInChI=1S/C15H20BrN5O3/c1-8-12(16)10(3)21(19-8)7-6-11(22)17-13-9(2)18-20(4)14(13)15(23)24-5/h6-7H2,1-5H3,(H,17,22)
InChIKeyCDRNCCXJEWVZRQ-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95748793) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95748793
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Namemethyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)c(C)nn1C
InChIInChI=1S/C15H20BrN5O3/c1-8-12(16)10(3)21(19-8)7-6-11(22)17-13-9(2)18-20(4)14(13)15(23)24-5/h6-7H2,1-5H3,(H,17,22)
InChIKeyCDRNCCXJEWVZRQ-UHFFFAOYSA-N
XLogP2.12
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate with MolForge

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898
methyl 4-(3-cyclopentylpropanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749047
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
N-(4-acetylphenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559886
methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280779
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
CID 75358478

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate (CID 95748793) is methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)c(C)nn1C.
What is the InChIKey of methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is CDRNCCXJEWVZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-8-12(16)10(3)21(19-8)7-6-11(22)17-13-9(2)18-20(4)14(13)15(23)24-5/h6-7H2,1-5H3,(H,17,22).
What are the key properties of methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95748793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).